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98279-87-9

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Basic Information
CAS No.: 98279-87-9
Name: 2,3-Diamino-5-nitrobenzoic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 98279-87-9 (2,3-Diamino-5-nitrobenzoic acid)
Formula: C7H7N3O4
Molecular Weight: 197.15
Synonyms: Benzoic acid, 2,3-diamino-5-nitro-
Density: 1.665 g/cm3
Melting Point: >245 °C
Boiling Point: 521.3 °C at 760 mmHg
Flash Point: 269 °C
PSA: 135.16000
LogP: 2.14300
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Specification

The chemical with CAS registry number of 98279-87-9 is also known as Benzoic acid, 2,3-diamino-5-nitro-. The systematic name is 2,3-Diamino-5-nitrobenzoic acid. In addition, the formula is C7H7N3O4 and the molecular weight is 197.15.

Physical properties about Benzoic acid, 2,3-diamino-5-nitro- are: (1)ACD/LogP: 1.85; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.67; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 16.02; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 7; (9)#H bond donors: 5; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.749; (12)Molar Refractivity: 48.2 cm3; (13)Molar Volume: 118.3 cm3; (14)Surface Tension: 102.4 dyne/cm; (15)Density: 1.665 g/cm3; (16)Flash Point: 269 °C; (17)Enthalpy of Vaporization: 83.63 kJ/mol; (18)Boiling Point: 521.3 °C at 760 mmHg; (19)Vapour Pressure: 1.08E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: Nc1c(cc(cc1N)[N+]([O-])=O)C(O)=O
2. InChI: InChI=1/C7H7N3O4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,8-9H2,(H,11,12)
3. InChIKey: VYSNGNBMJHEJBV-UHFFFAOYAA
4. Std. InChI: InChI=1S/C7H7N3O4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,8-9H2,(H,11,12)
5. Std. InChIKey: VYSNGNBMJHEJBV-UHFFFAOYSA-N